3-bromo-5-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 311575
• Molecular Formular: C10H6BrClO2
• Molecular Mass: 273.51044
• Monoisotopic Mass: 271.92396911
• SMILES: c1(c(cc(cc1Br)C=O)Cl)OCC#C
• Canonical SMILES: C#CCOc1c(Cl)cc(cc1Br)C=O
• InChI: InChI=1S/C10H6BrClO2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h1,4-6H,3H2
• InChIKey: YUGPAFOCCFNZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-5-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-bromo-5-chloro-4-(prop-2-yn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 444059-52-3
• MDL Number: MFCD02611657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1289573
• LogD (pH = 7.4): 3.1289573
• Log P: 3.1289573
• Molar Refractivity: 59.113 cm^3
• Polarizability: 22.169151 Å^3
• Polar Surface Area: 26.3 Å^2